benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate

C38H50N2O7Si — CID 11650480

IUPACbenzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
SMILESCOCO[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](NC(=O)OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H50N2O7Si/c1-37(2,3)47-36(42)40-34-32(39-35(41)44-25-28-17-11-8-12-18-28)23-29(24-33(34)45-27-43-7)26-46-48(38(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,24,32-34H,23,25-27H2,1-7H3,(H,39,41)(H,40,42)/t32-,33+,34+/m0/s1
InChIKeyOBFGWJODPAEGNV-LBFZIJHGSA-N
MW674.91 g/mol
LogP6.07
Rot. Bonds12

About benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate

benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate (PubChem CID 11650480) has the molecular formula C38H50N2O7Si and a molecular weight of 674.91 g/mol. Its IUPAC name is benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
PubChem CID11650480
Molecular FormulaC38H50N2O7Si
Molecular Weight674.91 g/mol
Exact Mass674.34
IUPAC Namebenzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
SMILESCOCO[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](NC(=O)OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H50N2O7Si/c1-37(2,3)47-36(42)40-34-32(39-35(41)44-25-28-17-11-8-12-18-28)23-29(24-33(34)45-27-43-7)26-46-48(38(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,24,32-34H,23,25-27H2,1-7H3,(H,39,41)(H,40,42)/t32-,33+,34+/m0/s1
InChIKeyOBFGWJODPAEGNV-LBFZIJHGSA-N
XLogP6.07
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 160677016
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 156597190
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 68527039
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate?
The IUPAC name of benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate (CID 11650480) is benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate is COCO[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](NC(=O)OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate?
The InChIKey is OBFGWJODPAEGNV-LBFZIJHGSA-N. The full InChI is InChI=1S/C38H50N2O7Si/c1-37(2,3)47-36(42)40-34-32(39-35(41)44-25-28-17-11-8-12-18-28)23-29(24-33(34)45-27-43-7)26-46-48(38(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,24,32-34H,23,25-27H2,1-7H3,(H,39,41)(H,40,42)/t32-,33+,34+/m0/s1.
What are the key properties of benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate?
benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate has a molecular weight of 674.91 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 11650480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).